ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate

C16H16O3S — CID 53388094

IUPACethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCCOC(=O)C12C(=O)CCC1C=C2Sc1ccccc1
InChIInChI=1S/C16H16O3S/c1-2-19-15(18)16-11(8-9-13(16)17)10-14(16)20-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3
InChIKeyZSHQQNUOZRBWJC-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.20
Rot. Bonds4

About ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate

ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate (PubChem CID 53388094) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
PubChem CID53388094
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Nameethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCCOC(=O)C12C(=O)CCC1C=C2Sc1ccccc1
InChIInChI=1S/C16H16O3S/c1-2-19-15(18)16-11(8-9-13(16)17)10-14(16)20-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3
InChIKeyZSHQQNUOZRBWJC-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 1-[3,3-bis(phenylsulfanyl)cyclohexyl]-2-oxocyclopentane-1-carboxylate
CID 13927500
Methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 72751296
Methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
CID 122221724
3-Acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one
CID 134838111
Ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate
CID 134838112
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 135049980
Tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 135065898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate (CID 53388094) is ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate is CCOC(=O)C12C(=O)CCC1C=C2Sc1ccccc1.
What is the InChIKey of ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The InChIKey is ZSHQQNUOZRBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-2-19-15(18)16-11(8-9-13(16)17)10-14(16)20-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate is sourced from PubChem (CID 53388094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).